2-(9-chloro-5-oxo-3,4-dihydro-2H-1-benzothiepin-4-yl)acetic acid

C12H11ClO3S — CID 14578876

IUPAC2-(9-chloro-5-oxo-3,4-dihydro-2H-1-benzothiepin-4-yl)acetic acid
SMILESO=C(O)CC1CCSc2c(Cl)cccc2C1=O
InChIInChI=1S/C12H11ClO3S/c13-9-3-1-2-8-11(16)7(6-10(14)15)4-5-17-12(8)9/h1-3,7H,4-6H2,(H,14,15)
InChIKeyKFGLLNVFBQRVQR-UHFFFAOYSA-N
MW270.74 g/mol
LogP3.11
Rot. Bonds2

About 2-(9-chloro-5-oxo-3,4-dihydro-2H-1-benzothiepin-4-yl)acetic acid

2-(9-chloro-5-oxo-3,4-dihydro-2H-1-benzothiepin-4-yl)acetic acid (PubChem CID 14578876) has the molecular formula C12H11ClO3S and a molecular weight of 270.74 g/mol. Its IUPAC name is 2-(9-chloro-5-oxo-3,4-dihydro-2H-1-benzothiepin-4-yl)acetic acid.

Molecular Properties

Compound Name2-(9-chloro-5-oxo-3,4-dihydro-2H-1-benzothiepin-4-yl)acetic acid
PubChem CID14578876
Molecular FormulaC12H11ClO3S
Molecular Weight270.74 g/mol
Exact Mass270.01
IUPAC Name2-(9-chloro-5-oxo-3,4-dihydro-2H-1-benzothiepin-4-yl)acetic acid
SMILESO=C(O)CC1CCSc2c(Cl)cccc2C1=O
InChIInChI=1S/C12H11ClO3S/c13-9-3-1-2-8-11(16)7(6-10(14)15)4-5-17-12(8)9/h1-3,7H,4-6H2,(H,14,15)
InChIKeyKFGLLNVFBQRVQR-UHFFFAOYSA-N
XLogP3.11
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.74
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(9-chloro-5-oxo-3,4-dihydro-2H-1-benzothiepin-4-yl)acetic acid?
The IUPAC name of 2-(9-chloro-5-oxo-3,4-dihydro-2H-1-benzothiepin-4-yl)acetic acid (CID 14578876) is 2-(9-chloro-5-oxo-3,4-dihydro-2H-1-benzothiepin-4-yl)acetic acid.
What is the SMILES notation for 2-(9-chloro-5-oxo-3,4-dihydro-2H-1-benzothiepin-4-yl)acetic acid?
The canonical SMILES for 2-(9-chloro-5-oxo-3,4-dihydro-2H-1-benzothiepin-4-yl)acetic acid is O=C(O)CC1CCSc2c(Cl)cccc2C1=O.
What is the InChIKey of 2-(9-chloro-5-oxo-3,4-dihydro-2H-1-benzothiepin-4-yl)acetic acid?
The InChIKey is KFGLLNVFBQRVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClO3S/c13-9-3-1-2-8-11(16)7(6-10(14)15)4-5-17-12(8)9/h1-3,7H,4-6H2,(H,14,15).
What are the key properties of 2-(9-chloro-5-oxo-3,4-dihydro-2H-1-benzothiepin-4-yl)acetic acid?
2-(9-chloro-5-oxo-3,4-dihydro-2H-1-benzothiepin-4-yl)acetic acid has a molecular weight of 270.74 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-chloro-5-oxo-3,4-dihydro-2H-1-benzothiepin-4-yl)acetic acid is sourced from PubChem (CID 14578876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).